Alternatives and similar repositories for iam-notebooks

Users that are interested in iam-notebooks are comparing it to the libraries listed below

• andreagrisafi / SALTED
  Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)
  ☆39Updated 2 months ago
• kinisi-dev / kinisi
  A Python package for estimating diffusion properties from molecular dynamics simulations.
  ☆72Updated last week
• dskoda / quests
  Quick Uncertainty and Entropy via STructural Similarity
  ☆47Updated last month
• ulissigroup / vasp-interactive
  ☆67Updated 2 years ago
• paesanilab / MBX
  MBX is an energy and force calculator for data-driven many-body simulations.
  ☆41Updated last month
• Andrew-S-Rosen / mof_screen
  High-throughput DFT of MOFs using ASE/VASP
  ☆28Updated 2 years ago
• PabloPiaggi / EnvironmentFinder
  Tool for finding atomic environments in crystal structures
  ☆21Updated 2 months ago
• zadorlab / pynta
  Pynta - an automated workflow for reaction path exploration on metallic surfaces
  ☆39Updated this week
• simongravelle / DOS-VACF-LAMMPS
  Python script for calculating vibrational density of states (DOS) from LAMMPS dump file
  ☆17Updated 11 months ago
• lammpstutorials / lammpstutorials-article
  LAMMPS tutorials for both beginners and advanced users: the article
  ☆25Updated 3 weeks ago
• ICAMS / calphy
  A Python library and command line interface for automated free energy calculations
  ☆81Updated last week
• libAtoms / workflow
  python workflow toolkit
  ☆40Updated 3 weeks ago
• JaGeo / LobsterPy
  Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemis…
  ☆100Updated this week
• autoatml / autoplex
  Code for automated fitting of machine learned interatomic potentials.
  ☆86Updated this week
• ulissigroup / finetuna
  Active Learning for Machine Learning Potentials
  ☆56Updated this week
• lyg-ucl / md2d
  MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics
  ☆21Updated 2 years ago
• MorrowChem / how-to-validate-potentials
  Some tutorial-style examples for validating machine-learned interatomic potentials
  ☆34Updated last year
• masayoshi-ogura / HDNNP
  high dimensional neural network potential
  ☆22Updated 2 years ago
• smutao / PyVibMS
  A PyMOL plugin for visualizing vibrations in molecules and solids
  ☆42Updated 10 months ago
• i-pi / tutorials-schools
  ☆17Updated 4 years ago
• i-pi / pimd-mooc
  Interactive tutorials for the PIMD Massive Open Online Course
  ☆23Updated 2 years ago
• dogusariturk / PhaseForge
  PhaseForge is a framework for high-throughput alloy phase diagram prediction using machine learning interatomic potentials (MLIPs) integr…
  ☆44Updated last month
• WMD-group / PDynA
  Python package to analyse the structural dynamics of perovskites
  ☆44Updated 7 months ago
• CSIprinceton / workshop-july-2022
  Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022
  ☆52Updated 3 years ago
• uf3 / uf3
  UF3: a python library for generating ultra-fast interatomic potentials
  ☆68Updated last month
• pyscal / pyscal
  Python library written in C++ for calculation of local atomic structural environment
  ☆64Updated 11 months ago
• killiansheriff / WarrenCowleyParameters
  OVITO Python modifier to compute the Warren-Cowley parameters.
  ☆29Updated 4 months ago
• CSIprinceton / workshop-july-2023
  Deep Modeling for Molecular Simulation 2023, four-day in-person workshop, July 11-14, 2023
  ☆19Updated 2 years ago
• tbmalt / tbmalt
  Tight Binding Machine Learning Toolkit
  ☆40Updated last week
• zhangylch / FIREANN
  add the influence of external field to REANN model
  ☆24Updated 10 months ago